4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium

C10H16O7Zr — CID 87337865

IUPAC4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)O.[Zr]
InChIInChI=1S/C10H16O7.Zr/c1-3-16-7(11)5-10(15,9(13)14)6-8(12)17-4-2;/h15H,3-6H2,1-2H3,(H,13,14);
InChIKeyQKQAIBHVHXCWGW-UHFFFAOYSA-N
MW339.46 g/mol
LogP-0.29
Rot. Bonds7

About 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium

4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium (PubChem CID 87337865) has the molecular formula C10H16O7Zr and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium.

Molecular Properties

Compound Name4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
PubChem CID87337865
Molecular FormulaC10H16O7Zr
Molecular Weight339.46 g/mol
Exact Mass337.99
IUPAC Name4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)O.[Zr]
InChIInChI=1S/C10H16O7.Zr/c1-3-16-7(11)5-10(15,9(13)14)6-8(12)17-4-2;/h15H,3-6H2,1-2H3,(H,13,14);
InChIKeyQKQAIBHVHXCWGW-UHFFFAOYSA-N
XLogP-0.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium?
The IUPAC name of 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium (CID 87337865) is 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium.
What is the SMILES notation for 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium?
The canonical SMILES for 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium is CCOC(=O)CC(O)(CC(=O)OCC)C(=O)O.[Zr].
What is the InChIKey of 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium?
The InChIKey is QKQAIBHVHXCWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7.Zr/c1-3-16-7(11)5-10(15,9(13)14)6-8(12)17-4-2;/h15H,3-6H2,1-2H3,(H,13,14);.
What are the key properties of 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium?
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium has a molecular weight of 339.46 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium is sourced from PubChem (CID 87337865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).